Implementation of an Integrated Cheminformatics System at RTI

RTI International has implemented a robust cheminformatics solution based on ChemAxon’s chemistry tools and DeltaSoft’s web applications to facilitate chemical space/chemometric/bioassay property mining of over 50‐years of Medicinal Chemistry/Pharmacology data. Our ChemCart Registration, ELN, BioAssay, and Structure‐Activity applications are powered by the Marvin and JChem Cartridge chemistry engines. With this system, researchers can register, search, and browse chemical structures with related test result data (including files and images). Furthermore, the implementation allows seamless communication across the collaboration groups at RTI, while at the same time providing secure ‘data vaults’ for non‐collaborative information. The manner in which fine‐grained security has been implemented while maximizing access to ChemAxon computed properties will be described in detail.